2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid

C25H24N2O4 — CID 24949749

IUPAC2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
SMILESC/C(=N\OCCn1c2ccccc2c2ccccc21)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C25H24N2O4/c1-17-15-19(11-12-24(17)30-16-25(28)29)18(2)26-31-14-13-27-22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-12,15H,13-14,16H2,1-2H3,(H,28,29)/b26-18+
InChIKeyKAKMVCUJDHBASI-NLRVBDNBSA-N
MW416.48 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid

2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid (PubChem CID 24949749) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
PubChem CID24949749
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
SMILESC/C(=N\OCCn1c2ccccc2c2ccccc21)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C25H24N2O4/c1-17-15-19(11-12-24(17)30-16-25(28)29)18(2)26-31-14-13-27-22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-12,15H,13-14,16H2,1-2H3,(H,28,29)/b26-18+
InChIKeyKAKMVCUJDHBASI-NLRVBDNBSA-N
XLogP5.01
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Bazedoxifene Acetate
CID 154256
(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid
CID 446758
N-{4-[3-(9H-carbazol-9-yl)-2-hydroxypropoxy]phenyl}acetamide
CID 3124282
2-[[4-[(9-Ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol;oxalic acid
CID 16195557
3-{4-[2-(3-Bromo-carbazol-9-yl)-ethoxy]-phenyl}-2-ethoxy-propionic acid
CID 10896153
3-{4-[2-(3,6-Dibromo-carbazol-9-yl)-ethoxy]-phenyl}-2-ethoxy-propionic acid
CID 11049998
N-(9-ethyl-9H-carbazol-3-yl)-2-phenoxyacetamide
CID 1717907
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726604
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid
CID 118726605
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-5-yl]oxyacetic acid
CID 118726607
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid
CID 118726609
2-[1-[(3-Tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726611

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid (CID 24949749) is 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid is C/C(=N\OCCn1c2ccccc2c2ccccc21)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The InChIKey is KAKMVCUJDHBASI-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-17-15-19(11-12-24(17)30-16-25(28)29)18(2)26-31-14-13-27-22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-12,15H,13-14,16H2,1-2H3,(H,28,29)/b26-18+.
What are the key properties of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 24949749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).